# Manganese carbonyl calculation addition

## Lab Experiment

Submitted by Adam R. Johnson, Harvey Mudd CollegeThis is an addendum to the Manganese Carbonyl experiment (linked below). In this part of the experiment, students carry out high level quantum mechanical calculations of reactants, intermediates, and products in order to determine which of two possible structures is correct.

Attachment | Size |
---|---|

computational MnCO.doc | 29.5 KB |

cis mer cation input file.txt | 1.47 KB |

cis mer input file.txt | 1.47 KB |

fac input file.txt | 1.15 KB |

trans cation input file.txt | 1.47 KB |

trans input file.txt | 1.47 KB |

A student will learn modern computational methods as applied to an organometallic complex

a student will apply the results of a computational experiment to a real synthesis

The exercise is written assuming access to a WebMO cluster, but could be readily modified for use on a local Gaussian/Spartan environment. There are two related activities that are not showing up below so I am linking them here:

https://www.ionicviper.org/five-slides-about/basics-computational-chemistry

https://www.ionicviper.org/five-slides-about/computational-inorganic-che...

I have made this a required characterization method for my students who choose to do this experiment in my course. As the theory required to get the "right" answer is high, I provide optimized input files and simply have the students calculate the energies, vibrations, and MOs. This addendum is very strongly appealing for budding computational chemists, and is a good way for me to recruit joint thesis students to work on modeling inorganic systems for my research. It is very helpful to have a computational chemist available to help with running the jobs the first time you do this, but it is not particularly taxing for the software.

## Comments

## I just uploaded a word doc

I just uploaded a word doc and an excel sheet under the faculty only files that provide some DFT data (energies and CO stretching frequencies) and a preliminary interpretation of the reaction using DFT. I hope it helps anyone who wants to add this experiment to their repertoire during COVID-19.